ethyl 1-methyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 485649
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1n(ccc1)c1cnccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-27-20(26)19-17-14-24(11-8-18(17)23(2)22-19)13-16-7-5-10-25(16)15-6-4-9-21-12-15/h4-7,9-10,12H,3,8,11,13-14H2,1-2H3
• InChIKey: KWABDNMWYIAKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0771706
• LogD (pH = 7.4): 1.9765275
• Log P: 2.0081465
• 摩尔折射率: 125.2891 cm^3
• 极化性: 39.929375 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.56
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4